# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 16:16:12 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 2-(1,3-thiazol-4-yl)-1H-benzimidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1c2ccccc2nc1c3cscn3
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 TMG  TMG  2-(1,3-thiazol-4-yl)-1H-benzimidazole  ligand  21  14  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TMG
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 TMG  C2   C  CR56  0   0.144   1.9068   0.7257   0.0237
 TMG  N7   N  N     0  -0.479   0.6012   1.1468   0.0106
 TMG  C9   C  CR5   0   0.443  -0.1076   0.0489   0.0047
 TMG  C10  C  CR5   0   0.278  -1.5574  -0.0206  -0.0086
 TMG  C14  C  CR15  0  -0.539  -2.3980   1.0527  -0.0155
 TMG  S13  S  S2    0   0.256  -4.0142   0.5101  -0.0316
 TMG  C12  C  CR15  0  -0.223  -3.4533  -1.1149  -0.0270
 TMG  N11  N  N     0  -0.386  -2.1685  -1.2431  -0.0154
 TMG  N8   N  NR15  0  -0.704   0.6518  -1.0764   0.0116
 TMG  C6   C  CR56  0   0.340   1.9601  -0.6804   0.0247
 TMG  C5   C  CR16  0  -0.310   3.1591  -1.3842   0.0362
 TMG  C4   C  CR16  0  -0.278   4.3203  -0.6319   0.0472
 TMG  C3   C  CR16  0  -0.269   4.2867   0.7719   0.0462
 TMG  C1   C  CR16  0  -0.345   3.0905   1.4651   0.0338
 TMG  H14  H  HCR5  0   0.313  -2.1451   2.1007  -0.0128
 TMG  H12  H  HCR5  0   0.308  -4.1458  -1.9447  -0.0343
 TMG  HN8  H  HNR5  0   0.421   0.2997  -2.0216   0.0127
 TMG  H5   H  HCR6  0   0.267   3.1872  -2.4658   0.0369
 TMG  H4   H  HCR6  0   0.256   5.2773  -1.1372   0.0572
 TMG  H3   H  HCR6  0   0.254   5.2196   1.3206   0.0548
 TMG  H1   H  HCR6  0   0.255   3.0689   2.5472   0.0329

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 TMG  C2   N7   aromatic  1.372  0.020  1.372
 TMG  C2   C6   aromatic  1.407  0.020  1.407
 TMG  C2   C1   aromatic  1.396  0.020  1.396
 TMG  N7   C9   aromatic  1.307  0.020  1.307
 TMG  C9   C10  single    1.451  0.020  1.451
 TMG  C9   N8   aromatic  1.358  0.020  1.358
 TMG  C10  C14  aromatic  1.363  0.020  1.363
 TMG  C10  N11  aromatic  1.367  0.020  1.367
 TMG  C14  S13  aromatic  1.705  0.020  1.705
 TMG  C14  H14  single    0.930  0.020  1.080
 TMG  S13  C12  aromatic  1.719  0.020  1.719
 TMG  C12  N11  aromatic  1.291  0.020  1.291
 TMG  C12  H12  single    0.930  0.020  1.080
 TMG  N8   C6   aromatic  1.367  0.020  1.367
 TMG  N8   HN8  single    0.860  0.020  1.020
 TMG  C6   C5   aromatic  1.390  0.020  1.390
 TMG  C5   C4   aromatic  1.384  0.020  1.384
 TMG  C5   H5   single    0.930  0.020  1.080
 TMG  C4   C3   aromatic  1.404  0.020  1.404
 TMG  C4   H4   single    0.930  0.020  1.080
 TMG  C3   C1   aromatic  1.383  0.020  1.383
 TMG  C3   H3   single    0.930  0.020  1.080
 TMG  C1   H1   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 TMG  C1   C2   C6   119.82  3.000
 TMG  C1   C2   N7   130.13  3.000
 TMG  C6   C2   N7   110.05  3.000
 TMG  C9   N7   C2   104.97  3.000
 TMG  N8   C9   C10  121.27  3.000
 TMG  N8   C9   N7   113.14  3.000
 TMG  C10  C9   N7   125.59  3.000
 TMG  N11  C10  C14  115.37  3.000
 TMG  N11  C10  C9   119.30  3.000
 TMG  C14  C10  C9   125.33  3.000
 TMG  H14  C14  S13  122.12  3.000
 TMG  H14  C14  C10  128.36  3.000
 TMG  S13  C14  C10  109.51  3.000
 TMG  C12  S13  C14   89.51  3.000
 TMG  H12  C12  N11  124.15  3.000
 TMG  H12  C12  S13  121.11  3.000
 TMG  N11  C12  S13  114.74  3.000
 TMG  C12  N11  C10  110.86  3.000
 TMG  HN8  N8   C6   127.27  3.000
 TMG  HN8  N8   C9   125.56  3.000
 TMG  C6   N8   C9   107.17  3.000
 TMG  C5   C6   N8   132.75  3.000
 TMG  C5   C6   C2   122.58  3.000
 TMG  N8   C6   C2   104.67  3.000
 TMG  H5   C5   C4   121.45  3.000
 TMG  H5   C5   C6   121.90  3.000
 TMG  C4   C5   C6   116.65  3.000
 TMG  H4   C4   C3   119.20  3.000
 TMG  H4   C4   C5   119.23  3.000
 TMG  C3   C4   C5   121.56  3.000
 TMG  H3   C3   C1   119.45  3.000
 TMG  H3   C3   C4   119.09  3.000
 TMG  C1   C3   C4   121.46  3.000
 TMG  H1   C1   C3   121.23  3.000
 TMG  H1   C1   C2   120.85  3.000
 TMG  C3   C1   C2   117.92  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 TMG  CONST_01  C10  C9   N7   C2   180.00  0.0  0
 TMG  CONST_02  N8   C9   N7   C2     0.00  0.0  0
 TMG  CONST_03  C9   N8   C6   C2     0.00  0.0  0
 TMG  CONST_04  C4   C5   C6   C2     0.00  0.0  0
 TMG  CONST_05  C4   C3   C1   C2     0.00  0.0  0
 TMG  CONST_06  N8   C6   C2   N7     0.00  0.0  0
 TMG  CONST_07  C5   C6   C2   N7   180.00  0.0  0
 TMG  CONST_08  C3   C1   C2   N7   180.00  0.0  0
 TMG  CONST_09  C14  C10  C9   N7     0.00  0.0  0
 TMG  CONST_10  N11  C10  C9   N7   180.00  0.0  0
 TMG  CONST_11  C6   N8   C9   N7     0.00  0.0  0
 TMG  CONST_12  C6   C2   N7   C9     0.00  0.0  0
 TMG  CONST_13  C1   C2   N7   C9   180.00  0.0  0
 TMG  CONST_14  S13  C14  C10  C9   180.00  0.0  0
 TMG  CONST_15  C12  N11  C10  C9   180.00  0.0  0
 TMG  CONST_16  C5   C6   N8   C9   180.00  0.0  0
 TMG  CONST_17  C6   N8   C9   C10  180.00  0.0  0
 TMG  CONST_18  C12  S13  C14  C10    0.00  0.0  0
 TMG  CONST_19  S13  C12  N11  C10    0.00  0.0  0
 TMG  CONST_20  N8   C9   C10  C14  180.00  0.0  0
 TMG  CONST_21  C12  N11  C10  C14    0.00  0.0  0
 TMG  CONST_22  N11  C12  S13  C14    0.00  0.0  0
 TMG  CONST_23  N11  C10  C14  S13    0.00  0.0  0
 TMG  CONST_24  N8   C9   C10  N11    0.00  0.0  0
 TMG  CONST_25  C1   C2   C6   N8   180.00  0.0  0
 TMG  CONST_26  C4   C5   C6   N8   180.00  0.0  0
 TMG  CONST_27  C3   C1   C2   C6     0.00  0.0  0
 TMG  CONST_28  C3   C4   C5   C6     0.00  0.0  0
 TMG  CONST_29  C1   C2   C6   C5     0.00  0.0  0
 TMG  CONST_30  C1   C3   C4   C5     0.00  0.0  0
 TMG  CONST_31  HN8  N8   C6   C2   180.00  0.0  0
 TMG  CONST_32  H5   C5   C6   C2   180.00  0.0  0
 TMG  CONST_33  H3   C3   C1   C2   180.00  0.0  0
 TMG  CONST_34  H1   C1   C2   N7     0.00  0.0  0
 TMG  CONST_35  H14  C14  C10  C9     0.00  0.0  0
 TMG  CONST_36  H12  C12  N11  C10  180.00  0.0  0
 TMG  CONST_37  H4   C4   C5   C6   180.00  0.0  0

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 TMG  plan-1  C9   0.020
 TMG  plan-1  C10  0.020
 TMG  plan-1  C14  0.020
 TMG  plan-1  S13  0.020
 TMG  plan-1  C12  0.020
 TMG  plan-1  N11  0.020
 TMG  plan-1  H14  0.020
 TMG  plan-1  H12  0.020
 TMG  plan-2  C2   0.020
 TMG  plan-2  N7   0.020
 TMG  plan-2  C9   0.020
 TMG  plan-2  C10  0.020
 TMG  plan-2  N8   0.020
 TMG  plan-2  C6   0.020
 TMG  plan-2  C5   0.020
 TMG  plan-2  C4   0.020
 TMG  plan-2  C3   0.020
 TMG  plan-2  C1   0.020
 TMG  plan-2  HN8  0.020
 TMG  plan-2  H5   0.020
 TMG  plan-2  H4   0.020
 TMG  plan-2  H3   0.020
 TMG  plan-2  H1   0.020

